93W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.37Å | Aromatic |
| C05 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| CL1 | C07 | sing | 1.74Å | 1.76Å | |
| C07 | N08 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.38Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| N08 | C09 | sing | 1.34Å | 1.32Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.37Å | 1.39Å | Aromatic |
| C09 | C12 | sing | 1.47Å | 1.51Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.19Å | |
| C12 | N14 | sing | 1.35Å | 1.44Å | |
| C25 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.43Å | |
| C21 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.46Å | 1.41Å | Aromatic |
| C22 | N23 | sing | 1.38Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C24 | doub | 1.34Å | 1.38Å | Aromatic |
| C19 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| N23 | C24 | sing | 1.37Å | 1.32Å | Aromatic |
| O18 | C16 | doub | 1.21Å | 1.25Å | |
| C16 | O17 | sing | 1.34Å | 1.25Å | |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| O11 | H4 | sing | 0.97Å | 0.95Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| O17 | H11 | sing | 0.97Å | 0.95Å | |
| N23 | H12 | sing | 0.97Å | 1.00Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.3° | 121.0° |
| C01 | C02 | C03 | 119.6° | 120.9° |
| C02 | C01 | H5 | 119.9° | 119.5° |
| C01 | C02 | H6 | 120.2° | 119.5° |
| C01 | C06 | C05 | 120.7° | 119.6° |
| C06 | C01 | H5 | 119.8° | 119.5° |
| C01 | C06 | H8 | 119.7° | 120.2° |
| C02 | C03 | C04 | 120.1° | 119.5° |
| C03 | C02 | H6 | 120.2° | 119.6° |
| C02 | C03 | H7 | 120.0° | 120.3° |
| C06 | C05 | C04 | 119.0° | 119.3° |
| C06 | C05 | C07 | 122.4° | 121.8° |
| C05 | C06 | H8 | 119.7° | 120.2° |
| C03 | C04 | C05 | 120.4° | 119.6° |
| C03 | C04 | C10 | 122.2° | 122.1° |
| C04 | C03 | H7 | 120.0° | 120.2° |
| C04 | C05 | C07 | 118.6° | 118.9° |
| C05 | C04 | C10 | 117.3° | 118.3° |
| C05 | C07 | CL1 | 120.7° | 119.8° |
| C05 | C07 | N08 | 122.1° | 120.4° |
| C04 | C10 | O11 | 118.7° | 120.8° |
| C04 | C10 | C09 | 120.8° | 118.4° |
| CL1 | C07 | N08 | 117.2° | 119.8° |
| C07 | N08 | C09 | 120.5° | 122.7° |
| O11 | C10 | C09 | 120.4° | 120.8° |
| C10 | O11 | H4 | 109.5° | 114.0° |
| C10 | C09 | N08 | 120.5° | 121.3° |
| C10 | C09 | C12 | 121.9° | 119.3° |
| N08 | C09 | C12 | 117.0° | 119.4° |
| C26 | C27 | C28 | 121.3° | 120.5° |
| C27 | C26 | C25 | 120.2° | 120.7° |
| C27 | C26 | H14 | 119.9° | 119.6° |
| C26 | C27 | H15 | 119.3° | 119.7° |
| C27 | C28 | C21 | 118.7° | 119.8° |
| C28 | C27 | H15 | 119.3° | 119.8° |
| C27 | C28 | H16 | 120.7° | 120.1° |
| C09 | C12 | O13 | 123.7° | 120.0° |
| C09 | C12 | N14 | 113.1° | 120.0° |
| C26 | C25 | C22 | 118.9° | 119.8° |
| C26 | C25 | H13 | 120.5° | 120.1° |
| C25 | C26 | H14 | 119.9° | 119.7° |
| C28 | C21 | C22 | 119.6° | 119.9° |
| C28 | C21 | C20 | 133.7° | 134.0° |
| C21 | C28 | H16 | 120.6° | 120.1° |
| O13 | C12 | N14 | 122.6° | 120.0° |
| C12 | N14 | C15 | 120.1° | 120.0° |
| C12 | N14 | H9 | 119.9° | 120.0° |
| C25 | C22 | C21 | 121.2° | 119.3° |
| C25 | C22 | N23 | 130.5° | 133.6° |
| C22 | C25 | H13 | 120.5° | 120.1° |
| N14 | C15 | C19 | 104.5° | 109.5° |
| N14 | C15 | C16 | 116.6° | 109.5° |
| C15 | N14 | H9 | 120.0° | 120.0° |
| N14 | C15 | H10 | 108.6° | 109.5° |
| C22 | C21 | C20 | 106.6° | 106.1° |
| C21 | C22 | N23 | 108.3° | 107.1° |
| C21 | C20 | C19 | 128.5° | 126.5° |
| C21 | C20 | C24 | 105.5° | 107.0° |
| C22 | N23 | C24 | 109.5° | 109.9° |
| C22 | N23 | H12 | 125.2° | 125.1° |
| C19 | C20 | C24 | 125.9° | 126.4° |
| C20 | C19 | C15 | 115.9° | 109.5° |
| C20 | C19 | H2 | 107.9° | 109.5° |
| C20 | C19 | H3 | 107.8° | 109.4° |
| C20 | C24 | N23 | 110.0° | 109.9° |
| C20 | C24 | H1 | 125.0° | 125.1° |
| C19 | C15 | C16 | 112.0° | 109.4° |
| C15 | C19 | H2 | 107.8° | 109.5° |
| C15 | C19 | H3 | 107.9° | 109.5° |
| C19 | C15 | H10 | 107.3° | 109.4° |
| C15 | C16 | O18 | 122.2° | 120.0° |
| C15 | C16 | O17 | 117.3° | 120.0° |
| C16 | C15 | H10 | 107.5° | 109.5° |
| N23 | C24 | H1 | 125.0° | 125.0° |
| C24 | N23 | H12 | 125.3° | 125.0° |
| O18 | C16 | O17 | 120.4° | 120.0° |
| C16 | O17 | H11 | 109.5° | 117.0° |
| H2 | C19 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.1° |
| C01 | C02 | C03 | H7 | 179.5° | 180.0° |
| C02 | C01 | C06 | H8 | 179.9° | 179.9° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | C05 | H8 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C01 | C06 | C05 | C07 | 179.9° | 180.0° |
| C06 | C01 | C02 | H6 | 179.9° | 180.0° |
| C02 | C03 | C04 | H7 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.8° | 0.1° |
| C02 | C03 | C04 | C10 | 179.2° | 179.9° |
| C03 | C02 | C01 | H5 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C06 | C05 | C04 | C07 | 179.7° | 180.0° |
| C06 | C05 | C04 | C10 | 179.1° | 179.9° |
| C06 | C05 | C07 | CL1 | 0.5° | 0.0° |
| C06 | C05 | C07 | N08 | 179.6° | 180.0° |
| C05 | C06 | C01 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C10 | 178.5° | 179.9° |
| C03 | C04 | C05 | C07 | 179.6° | 179.9° |
| C03 | C04 | C10 | O11 | 2.7° | 0.1° |
| C03 | C04 | C10 | C09 | 178.5° | 179.7° |
| C04 | C03 | C02 | H6 | 179.4° | 180.0° |
| C04 | C05 | C07 | CL1 | 179.3° | 180.0° |
| C04 | C05 | C07 | N08 | 0.7° | 0.0° |
| C05 | C04 | C10 | O11 | 178.9° | 180.0° |
| C05 | C04 | C10 | C09 | 3.0° | 0.2° |
| C05 | C04 | C03 | H7 | 179.2° | 180.0° |
| C04 | C05 | C06 | H8 | 179.8° | 179.9° |
| C07 | C05 | C04 | C10 | 1.1° | 0.1° |
| C05 | C07 | CL1 | N08 | 179.9° | 180.0° |
| C05 | C07 | N08 | C09 | 2.0° | 0.3° |
| C07 | C05 | C06 | H8 | 0.1° | 0.1° |
| C04 | C10 | O11 | C09 | 175.9° | 179.8° |
| C04 | C10 | C09 | N08 | 4.4° | 0.5° |
| C04 | C10 | C09 | C12 | 175.8° | 179.8° |
| C04 | C10 | O11 | H4 | 179.2° | 89.8° |
| C10 | C04 | C03 | H7 | 0.8° | 0.1° |
| CL1 | C07 | N08 | C09 | 177.9° | 179.7° |
| C07 | N08 | C09 | C10 | 3.9° | 0.6° |
| C07 | N08 | C09 | C12 | 175.7° | 179.7° |
| O11 | C10 | C09 | N08 | 179.8° | 179.7° |
| O11 | C10 | C09 | C12 | 8.4° | 0.0° |
| C10 | C09 | N08 | C12 | 171.8° | 179.7° |
| C10 | C09 | C12 | O13 | 6.6° | 0.0° |
| C10 | C09 | C12 | N14 | 164.8° | 180.0° |
| C09 | C10 | O11 | H4 | 4.9° | 90.0° |
| N08 | C09 | C12 | O13 | 178.3° | 179.7° |
| N08 | C09 | C12 | N14 | 6.9° | 0.3° |
| C26 | C27 | C28 | H15 | 180.0° | 179.6° |
| C27 | C26 | C25 | H14 | 180.0° | 179.9° |
| C26 | C27 | C28 | C21 | 0.4° | 0.6° |
| C27 | C26 | C25 | C22 | 0.1° | 0.0° |
| C27 | C26 | C25 | H13 | 179.8° | 180.0° |
| C26 | C27 | C28 | H16 | 179.6° | 180.0° |
| C28 | C27 | C26 | C25 | 0.2° | 0.3° |
| C27 | C28 | C21 | H16 | 180.0° | 179.4° |
| C27 | C28 | C21 | C22 | 0.2° | 0.6° |
| C27 | C28 | C21 | C20 | 179.4° | 179.8° |
| C28 | C27 | C26 | H14 | 179.8° | 179.7° |
| C09 | C12 | O13 | N14 | 170.7° | 180.0° |
| C09 | C12 | N14 | C15 | 171.2° | 180.0° |
| C09 | C12 | N14 | H9 | 8.8° | 0.0° |
| C26 | C25 | C22 | H13 | 180.0° | 180.0° |
| C26 | C25 | C22 | C21 | 0.3° | 0.0° |
| C26 | C25 | C22 | N23 | 179.5° | 179.6° |
| C25 | C26 | C27 | H15 | 179.7° | 180.0° |
| C28 | C21 | C22 | C25 | 0.2° | 0.3° |
| C28 | C21 | C22 | C20 | 179.4° | 179.7° |
| C28 | C21 | C22 | N23 | 179.5° | 180.0° |
| C28 | C21 | C20 | C19 | 1.4° | 0.4° |
| C28 | C21 | C20 | C24 | 179.8° | 179.6° |
| C21 | C28 | C27 | H15 | 179.6° | 179.7° |
| O13 | C12 | N14 | C15 | 0.3° | 0.0° |
| O13 | C12 | N14 | H9 | 179.7° | 179.9° |
| C12 | N14 | C15 | H9 | 180.0° | 180.0° |
| C12 | N14 | C15 | C19 | 134.9° | 155.0° |
| C12 | N14 | C15 | C16 | 100.9° | 85.1° |
| C12 | N14 | C15 | H10 | 20.6° | 35.0° |
| C25 | C22 | C21 | N23 | 179.3° | 179.7° |
| C25 | C22 | C21 | C20 | 179.2° | 180.0° |
| C25 | C22 | N23 | C24 | 179.7° | 179.9° |
| C25 | C22 | N23 | H12 | 0.3° | 0.3° |
| C22 | C25 | C26 | H14 | 179.9° | 180.0° |
| N14 | C15 | C19 | C20 | 73.1° | 65.0° |
| N14 | C15 | C19 | C16 | 127.0° | 120.0° |
| N14 | C15 | C19 | H10 | 115.2° | 120.0° |
| N14 | C15 | C16 | H10 | 122.1° | 120.1° |
| N14 | C15 | C16 | O18 | 1.3° | 0.1° |
| N14 | C15 | C16 | O17 | 179.8° | 180.0° |
| N14 | C15 | C19 | H2 | 166.0° | 55.0° |
| N14 | C15 | C19 | H3 | 47.9° | 175.0° |
| C22 | C21 | C20 | C19 | 179.3° | 180.0° |
| C22 | C21 | C20 | C24 | 0.5° | 0.0° |
| C21 | C22 | N23 | C24 | 0.5° | 0.5° |
| C21 | C22 | N23 | H12 | 179.5° | 180.0° |
| C21 | C22 | C25 | H13 | 179.7° | 180.0° |
| C22 | C21 | C28 | H16 | 179.8° | 180.0° |
| C20 | C21 | C22 | N23 | 0.1° | 0.3° |
| C21 | C20 | C19 | C24 | 178.5° | 180.0° |
| C21 | C20 | C19 | C15 | 92.4° | 85.0° |
| C21 | C20 | C24 | N23 | 0.8° | 0.3° |
| C21 | C20 | C24 | H1 | 179.2° | 180.0° |
| C21 | C20 | C19 | H2 | 146.7° | 155.0° |
| C21 | C20 | C19 | H3 | 28.6° | 35.0° |
| C20 | C21 | C28 | H16 | 0.6° | 0.4° |
| C22 | N23 | C24 | C20 | 0.8° | 0.5° |
| C22 | N23 | C24 | H12 | 180.0° | 179.5° |
| C22 | N23 | C24 | H1 | 179.2° | 179.8° |
| N23 | C22 | C25 | H13 | 0.5° | 0.4° |
| C20 | C19 | C15 | H2 | 120.9° | 120.0° |
| C20 | C19 | C15 | H3 | 120.9° | 119.9° |
| C20 | C19 | C15 | C16 | 54.0° | 175.0° |
| C19 | C20 | C24 | N23 | 179.6° | 179.7° |
| C19 | C20 | C24 | H1 | 0.4° | 0.0° |
| C20 | C19 | H2 | H3 | 117.1° | 120.0° |
| C20 | C19 | C15 | H10 | 171.7° | 55.0° |
| C24 | C20 | C19 | C15 | 89.1° | 95.0° |
| C20 | C24 | N23 | H1 | 180.0° | 179.7° |
| C24 | C20 | C19 | H2 | 31.8° | 25.0° |
| C24 | C20 | C19 | H3 | 149.9° | 145.0° |
| C20 | C24 | N23 | H12 | 179.2° | 180.0° |
| C19 | C15 | C16 | H10 | 117.6° | 119.9° |
| C19 | C15 | C16 | O18 | 121.5° | 120.0° |
| C19 | C15 | C16 | O17 | 59.9° | 60.0° |
| C15 | C19 | H2 | H3 | 117.1° | 120.0° |
| C19 | C15 | N14 | H9 | 45.1° | 25.0° |
| C15 | C16 | O18 | O17 | 178.5° | 179.9° |
| C16 | C15 | C19 | H2 | 66.9° | 65.0° |
| C16 | C15 | C19 | H3 | 174.9° | 55.0° |
| C16 | C15 | N14 | H9 | 79.1° | 95.0° |
| C15 | C16 | O17 | H11 | 178.6° | 180.0° |
| O18 | C16 | C15 | H10 | 120.8° | 120.0° |
| O18 | C16 | O17 | H11 | 0.0° | 0.0° |
| O17 | C16 | C15 | H10 | 57.7° | 59.9° |
| H1 | C24 | N23 | H12 | 0.8° | 0.3° |
| H2 | C19 | C15 | H10 | 50.8° | 175.0° |
| H3 | C19 | C15 | H10 | 67.3° | 65.0° |
| H5 | C01 | C02 | H6 | 0.2° | 0.1° |
| H5 | C01 | C06 | H8 | 0.1° | 0.0° |
| H6 | C02 | C03 | H7 | 0.6° | 0.1° |
| H9 | N14 | C15 | H10 | 159.3° | 144.9° |
| H13 | C25 | C26 | H14 | 0.2° | 0.0° |
| H14 | C26 | C27 | H15 | 0.3° | 0.1° |
| H15 | C27 | C28 | H16 | 0.4° | 0.4° |
